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CHEBI:228890 - Neoandrographolide

ChEBI IDCHEBI:228890
ChEBI NameNeoandrographolide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H40O8
Net Charge0
Average Mass480.598
Monoisotopic Mass480.27232
SMILES[H][C@]12CCC(=C)[C@@H](CCC3=CCOC3=O)[C@]1(C)CCC[C@@]2(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1
InChIKeyYGCYRQKJYWQXHG-RDNQFMDVSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Neoandrographolide (CHEBI:228890) is a diterpene glycoside (CHEBI:71939)
IUPAC Name 
4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-uran-5-one
Manual XrefsDatabases
8023737ChemSpider